Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08541"
| Predicate | Value (sorted: none) |
|---|---|
| rdfs:label |
"[(3S)-9-hydroxy-1-methyl-10-oxo-4,10-dihydro-3H-benzo[g]isochromen-3-yl]acetic acid"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the naphthopyranones. These are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group.
Naphthopyranones
Organic Compounds
Heterocyclic Compounds
Naphthopyrans
Naphthopyranones
Naphthalenes
Pyranones and Derivatives
Phenols and Derivatives
Ketones
Polyols
Polyamines
Enols
Enolates
Carboxylic Acids
acene
naphthalene
phenol derivative
pyranone
pyran
benzene
ketone
polyol
carboxylic acid
enol
polyamine
enolate
carboxylic acid derivative
carbonyl group
logP
2.01
ALOGPS
logS
-3.3
ALOGPS
Water Solubility
1.30e-01 g/l
ALOGPS
logP
1.94
ChemAxon
IUPAC Name
2-[(3S)-9-hydroxy-1-methyl-10-oxo-3H,4H,10H-naphtho[2,3-c]pyran-3-yl]acetic acid
ChemAxon
Traditional IUPAC Name
[(3S)-9-hydroxy-1-methyl-10-oxo-3H,4H-naphtho[2,3-c]pyran-3-yl]acetic acid
ChemAxon
Molecular Weight
286.2794
ChemAxon
Monoisotopic Weight
286.084123558
ChemAxon
SMILES
[H][C@@]1(CC(O)=O)CC2=CC3=C(C(O)=CC=C3)C(=O)C2=C(C)O1
ChemAxon
Molecular Formula
C16H14O5
ChemAxon
InChI
InChI=1S/C16H14O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-5,11,17H,6-7H2,1H3,(H,18,19)/t11-/m0/s1
ChemAxon
InChIKey
InChIKey=HHXSOTFPYPQSBU-NSHDSACASA-N
ChemAxon
Polar Surface Area (PSA)
83.83
ChemAxon
Refractivity
77.35
ChemAxon
Polarizability
29.21
ChemAxon
Rotatable Bond Count
2
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
3.73
ChemAxon
pKa (strongest basic)
-4.4
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
443833
PubChem Substance
99445012
PDB
SDN
BE0004336
ActII protein
Streptomyces coelicolor
# Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235
unknown
ActII protein
Transcription
actII
Cytoplasmic
None
4.94
28267.9
Streptomyces coelicolor
GeneCards
actII
GenBank Gene Database
M64683
GenBank Protein Database
455360
UniProtKB
Q53901
UniProt Accession
Q53901_STRCH
SubName: ActII protein
>Putative transcriptional regulatory protein
MSRSEEGRPMPEEIPVPPWRRPKKAPPRMPLTQDRIVVTALGILDAEGLDALSMRRLAQE
LKTGHASLYAHVGNRDELLDLVFDIVLTEVEVPEPEPGRWAEQVKEMCRSLRRMFLAHRD
LARIAIDRVPLGPNGMVGMERTMNLLRSGGLHDELAAYGGDLLSTFVTAEALEQSSRNPG
TEQGREQAGVFADQLHGYLKSLPATSFPNLVHLAGPITSLDSDRRFELGLEIIIAGLLAG
AGEAADDQVRTAGSPPAES
>1737 bp
ATGAGTTCCGTTGAAGCCGACGAGCCGGACAGGGCCACGGCCCCGCCGTCGGCGTTACTG
CCCGAGGACGGCCCCGGACCGGACGGAACCGCGGCCGGACCCCCGCCCTACGCGCGCCGT
TGGGCCGCGCTGGGAGTCATCCTCGGCGCCGAGATCATGGACCTGCTCGACGGCACGGTC
ATGAACGTGGCCGCGCCCGCCGTCCGCGCGGACCTGGGCGGCAGCCTCAGCGTCATCCAG
TGGATCACCGTCGGGTACACGCTCGCGTTCGCCGTCCTGCTCGTGGTGGGCGGCCGGCTG
GGCGACATCTACGGCCGCAAGCGCATGTTCGTCGTCGGCGCCGTCGGCTTCACCGCGGCC
TCCGTGCTGTGCTCGGTGGCGGCCGGTCCCGAGATGCTCACCGCGGCACGCTTCCTTCAG
GGCGGGCTCGGCGCGCTGATGATTCCGCAAGGGCTCGGTCTCATCAAGCAAATGTTCCCG
CCCAAGGAGACGGCGGCGGCGTTCGGCGCGTTCGGACCCGCCATCGGGCTGGGCGCCGTG
CTCGGCCCGATCGTCGCCGGGTTCCTGGTCGACGCCGACCTGTTCGGCACGGGCTGGCGG
TCCGTCTTCCTGATCAATCTGCCGATCGGCGTGGCCGTGATCGTCGGCGCGGTCCTGCTG
CTGCCCGAGGGCAAGGCGCCCGTGCGGCCGAAGTTCGACGTCGTCGGCATGGCGCTGGTG
ACGTCCGGGCTCACCCTGCTCATCTTCCCGCTCGTCCAGGGGCGCGAACGCGGCTGGCCC
GCCTGGGCGTTCGTGCTGATGCTGGCCGGAGCGGCCGTGCTCGTCGGCTTCGTCGCCCAC
GAACTGCGGCAGGAGAGGCGCGGCGGCGCCACGCTCATCGAGCTCAGCCTGCTGCGCAGG
TCCCGCTACGCCGCGGGACTGGCGGTGGCACTGGTGTTCTTCACCGGCGTCTCCGGAATG
TCGCTGCTGCTCGCCCTGCACCTGCAGATCGGCCTGGGCTTCAGCCCCACCAGGGCCGCG
CTGACCATGACGCCCTGGTCGGTGTTCCTCGTCGTCGGCGCGATCCTGACCGGGGCGGTG
CTGGGATCGAAGTTCGGCCGCAAGGCCCTGCACGGCGGGCTCGTGGTGCTGGCGCTGGGC
GTGCTGATCATGCTGTTGACGATCGGCGACCAGGCCGGCGGGCTGACCAGCTGGGAGCTC
GTCCCCGGTATCGCCGTTGCCGGGCTCGGCATGGGCATCATGATCGGACTGCTCTTCGAC
ATCGCCCTGGCCGACGTCGACAAGCAGGAGGCCGGTACCGCCTCCGGCGTCCTCACCGCG
GTCCAGCAGCTCGGCTTCACCGTGGGCGTCGCGGTGCTCGGGACCCTGTTCTTCGGGCTG
CTCGGCTCACAGGCCACGGCGAGCGTCGACGACGGCGCGAGCCGGGCCCGCACCGAACTC
GCCGCCGCCGGGGCGAGCACGACCGAGCAGGACCGGCTCCTGGCCGACCTGCGGGTGTGC
CTGCGGGAATCGGCGAGTCAGCAGGACTCCGAACGGACGCCGGACAGCTGCCGAAACCTC
CAGCAGGCCCGGCCGGCGGTGGCCGAGGCCACGGCGCGGGCCTGGCGGACGGCCCACACC
GAGAACTTCAGCACCGCGATGGTCCGCACGCTCTGGGTGGTGATCGCACTGCTGGCGGTC
TCCTTCGCGCTGGCCTTCCGGCTGCCGCCCAAGCCGCGTGAGGAAGAGGGCTTCTGA
PF00440
TetR_N
PF02909
TetR_C
function
binding
function
transcription regulator activity
function
nucleic acid binding
function
transcriptional repressor activity
function
transcription factor activity
function
specific transcriptional repressor activity
function
DNA binding
process
regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism
process
regulation of transcription
process
regulation of transcription, DNA-dependent
process
negative regulation of transcription
process
regulation of biological process
process
regulation of physiological process
process
regulation of metabolism
process
regulation of cellular metabolism
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object